CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-594.942194
Energy at 298.15K	-594.956024
HF Energy	-593.894348
Nuclear repulsion energy	315.467185

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3015	26.59
2	A	3174	3006	18.58
3	A	3162	2995	50.82
4	A	3101	2937	21.39
5	A	3092	2928	7.30
6	A	3086	2923	23.59
7	A	3078	2915	22.52
8	A	1547	1465	8.21
9	A	1543	1461	12.04
10	A	1541	1459	13.30
11	A	1525	1445	1.31
12	A	1456	1379	7.75
13	A	1450	1373	4.60
14	A	1345	1274	22.08
15	A	1339	1269	11.05
16	A	1215	1151	4.82
17	A	1127	1067	23.27
18	A	1081	1024	0.98
19	A	1027	973	3.20
20	A	936	886	0.58
21	A	731	692	0.49
22	A	651	616	1.19
23	A	474	449	1.39
24	A	382	362	0.18
25	A	302	286	0.79
26	A	269	255	0.12
27	A	172	163	0.29
28	A	3186	3017	14.16
29	A	3181	3013	19.01
30	A	3161	2993	4.26
31	A	3154	2987	1.91
32	A	3075	2912	16.62
33	A	1535	1453	7.59
34	A	1530	1449	6.01
35	A	1520	1439	0.47
36	A	1437	1361	12.69
37	A	1354	1282	0.06
38	A	1303	1234	0.30
39	A	1165	1104	0.90
40	A	1087	1029	0.85
41	A	982	930	0.01
42	A	946	896	2.27
43	A	819	776	5.84
44	A	334	316	0.88
45	A	266	252	0.02
46	A	247	234	0.04
47	A	74	70	1.43

Unscaled Zero Point Vibrational Energy (zpe) 36170.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34257.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*

A	B	C
0.15704	0.05258	0.05129

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.706	0.730	0.000
C2	1.440	-0.119	0.000
C3	-1.448	-1.041	1.265
C4	-1.448	-1.041	-1.265
S5	0.000	0.984	0.000
C6	-1.395	-0.190	0.000
H7	3.590	0.088	0.000
H8	-2.260	0.483	0.000
H9	-1.426	-0.416	2.159
H10	-1.426	-0.416	-2.159
H11	2.750	1.369	0.884
H12	2.750	1.369	-0.884
H13	1.422	-0.757	-0.887
H14	1.422	-0.757	0.887
H15	-2.367	-1.635	1.280
H16	-2.367	-1.635	-1.280
H17	-0.607	-1.736	1.310
H18	-0.607	-1.736	-1.310

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5249	4.6895	4.6895	2.7179	4.2027	1.0926	4.9721	4.8006	4.8006	1.0917	1.0917	2.1552	2.1552	5.7416	5.7416	4.3326	4.3326
C2	1.5249		3.2844	3.2844	1.8139	2.8351	2.1604	3.7482	3.5999	3.5999	2.1711	2.1711	1.0921	1.0921	4.2924	4.2924	2.9185	2.9185
C3	4.6895	3.2844		2.5293	2.7922	1.5248	5.3156	2.1398	1.0914	3.4805	4.8554	5.2960	3.5983	2.9090	1.0944	2.7699	1.0925	2.7969
C4	4.6895	3.2844	2.5293		2.7922	1.5248	5.3156	2.1398	3.4805	1.0914	5.2960	4.8554	2.9090	3.5983	2.7699	1.0944	2.7969	1.0925
S5	2.7179	1.8139	2.7922	2.7922		1.8234	3.7001	2.3149	2.9421	2.9421	2.9140	2.9140	2.4164	2.4164	3.7552	3.7552	3.0796	3.0796
C6	4.2027	2.8351	1.5248	1.5248	1.8234		4.9924	1.0963	2.1713	2.1713	4.5156	4.5156	3.0069	3.0069	2.1612	2.1612	2.1741	2.1741
H7	1.0926	2.1604	5.3156	5.3156	3.7001	4.9924		5.8632	5.4838	5.4838	1.7688	1.7688	2.4898	2.4898	6.3317	6.3317	4.7598	4.7598
H8	4.9721	3.7482	2.1398	2.1398	2.3149	1.0963	5.8632		2.4834	2.4834	5.1638	5.1638	3.9849	3.9849	2.4770	2.4770	3.0615	3.0615
H9	4.8006	3.5999	1.0914	3.4805	2.9421	2.1713	5.4838	2.4834		4.3187	4.7167	5.4666	4.1837	3.1376	1.7736	3.7684	1.7700	3.8016
H10	4.8006	3.5999	3.4805	1.0914	2.9421	2.1713	5.4838	2.4834	4.3187		5.4666	4.7167	3.1376	4.1837	3.7684	1.7736	3.8016	1.7700
H11	1.0917	2.1711	4.8554	5.2960	2.9140	4.5156	1.7688	5.1638	4.7167	5.4666		1.7681	3.0687	2.5063	5.9467	6.3158	4.5922	5.0718
H12	1.0917	2.1711	5.2960	4.8554	2.9140	4.5156	1.7688	5.1638	5.4666	4.7167	1.7681		2.5063	3.0687	6.3158	5.9467	5.0718	4.5922
H13	2.1552	1.0921	3.5983	2.9090	2.4164	3.0069	2.4898	3.9849	4.1837	3.1376	3.0687	2.5063		1.7734	4.4522	3.9093	3.1468	2.2923
H14	2.1552	1.0921	2.9090	3.5983	2.4164	3.0069	2.4898	3.9849	3.1376	4.1837	2.5063	3.0687	1.7734		3.9093	4.4522	2.2923	3.1468
H15	5.7416	4.2924	1.0944	2.7699	3.7552	2.1612	6.3317	2.4770	1.7736	3.7684	5.9467	6.3158	4.4522	3.9093		2.5598	1.7633	3.1334
H16	5.7416	4.2924	2.7699	1.0944	3.7552	2.1612	6.3317	2.4770	3.7684	1.7736	6.3158	5.9467	3.9093	4.4522	2.5598		3.1334	1.7633
H17	4.3326	2.9185	1.0925	2.7969	3.0796	2.1741	4.7598	3.0615	1.7700	3.8016	4.5922	5.0718	3.1468	2.2923	1.7633	3.1334		2.6209
H18	4.3326	2.9185	2.7969	1.0925	3.0796	2.1741	4.7598	3.0615	3.8016	1.7700	5.0718	4.5922	2.2923	3.1468	3.1334	1.7633	2.6209

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	108.677	C1	C2	H13	109.774
C1	C2	H14	109.774	C2	C1	H7	110.156
C2	C1	H11	111.065	C2	C1	H12	111.065
C2	S5	C6	102.424	C3	C6	C4	112.069
C3	C6	S5	112.707	C3	C6	H8	108.342
C4	C6	S5	112.707	C4	C6	H8	108.342
S5	C2	H13	110.019	S5	C2	H14	110.019
S5	C6	H8	102.013	C6	C3	H9	111.109
C6	C3	H15	110.121	C6	C3	H17	111.259
C6	C4	H10	111.109	C6	C4	H16	110.121
C6	C4	H18	111.259	H7	C1	H11	108.146
H7	C1	H12	108.146	H9	C3	H15	108.478
H9	C3	H17	108.285	H10	C4	H16	108.478
H10	C4	H18	108.285	H11	C1	H12	108.156
H13	C2	H14	108.571	H15	C3	H17	107.468
H16	C4	H18	107.468

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (Propane, 2-(ethylthio)-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)